Molecular descriptors for drugs: A discriminant analysis
- Author:
Liza T. Billones
1
;
Alex C. Gonzaga
1
;
Junie B. Billones
1
Author Information
- Publication Type:Journal Article
- Keywords: Dragon®descriptors; Druglikeness; Topological; Information index
- MeSH: Discriminant Analysis; Drug Discovery
- From: Philippine Journal of Health Research and Development 2019;23(4):58-64
- CountryPhilippines
- Language:English
-
Abstract:
Background:The biological activity of a compound is assumed to be encoded in its chemical composition and
geometric structure, from which physico-chemical, electrotopological, and graph theory-derived properties
can be determined.
Objective:This study aimed to identify the molecular descriptors derived from Dragon® 6 software that can discriminate compounds as drug or nondrug
Methodology:Over 4000 molecular properties were obtained for approximately 2000 known drugs and 2000 nondrugs on which Linear Discriminant Analysis was performed.
Results:Compounds can be discriminated between drug and nondrug with 81% accuracy using only two molecular descriptors, the information index HVcpx and the topological index MDDD.
Conclusion:A “Rule of Three” (HVcpx ≤ 3 and MDDD ≥ 30) seems to confer druglikeness in compounds. This rule can be used as additional filter in high throughput screening of compounds in any drug discovery research. - Full text:pjhrd 28.pdf
